1-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

C14H17Cl2N3O2S — CID 9478013

IUPAC1-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)NNC(=O)/C=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C14H17Cl2N3O2S/c1-9(8-21-2)17-14(22)19-18-13(20)7-6-10-11(15)4-3-5-12(10)16/h3-7,9H,8H2,1-2H3,(H,18,20)(H2,17,19,22)/b7-6+/t9-/m0/s1
InChIKeyAGTHVGZIPBRWCG-UCUJLANTSA-N
MW362.28 g/mol
LogP2.54
Rot. Bonds5

About 1-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

1-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (PubChem CID 9478013) has the molecular formula C14H17Cl2N3O2S and a molecular weight of 362.28 g/mol. Its IUPAC name is 1-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
PubChem CID9478013
Molecular FormulaC14H17Cl2N3O2S
Molecular Weight362.28 g/mol
Exact Mass361.04
IUPAC Name1-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)NNC(=O)/C=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C14H17Cl2N3O2S/c1-9(8-21-2)17-14(22)19-18-13(20)7-6-10-11(15)4-3-5-12(10)16/h3-7,9H,8H2,1-2H3,(H,18,20)(H2,17,19,22)/b7-6+/t9-/m0/s1
InChIKeyAGTHVGZIPBRWCG-UCUJLANTSA-N
XLogP2.54
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (CID 9478013) is 1-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is COC[C@H](C)NC(=S)NNC(=O)/C=C/c1c(Cl)cccc1Cl.
What is the InChIKey of 1-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The InChIKey is AGTHVGZIPBRWCG-UCUJLANTSA-N. The full InChI is InChI=1S/C14H17Cl2N3O2S/c1-9(8-21-2)17-14(22)19-18-13(20)7-6-10-11(15)4-3-5-12(10)16/h3-7,9H,8H2,1-2H3,(H,18,20)(H2,17,19,22)/b7-6+/t9-/m0/s1.
What are the key properties of 1-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
1-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea has a molecular weight of 362.28 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9478013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).